EMBL-EBI | Chemical Biology | ChEBI

Example searches: iron*, InChI=1S/CH4O/c1-2/h2H,1H3, caffeine | Advanced Search

CHEBI:184941 - {[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium

ChEBI IDCHEBI:184941
ChEBI Name{[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium
Stars
SubmitterMetaboLights
DownloadsMolfile
FormulaC40H41O21
Net Charge+1
Average Mass857.747
Monoisotopic Mass857.21348
SMILESCOc1cc(C=CC(=O)OCC2OC(Oc3cc4c(OC5OC(COC(=O)CC(=O)O)C(O)C(O)C5O)cc(O)cc4[o+]c3-c3ccc(O)cc3)C(O)C(O)C2O)ccc1O
InChIInChI=1S/C40H40O21/c1-54-25-10-17(2-8-22(25)43)3-9-30(46)55-15-27-32(48)35(51)37(53)40(61-27)59-26-13-21-23(57-38(26)18-4-6-19(41)7-5-18)11-20(42)12-24(21)58-39-36(52)34(50)33(49)28(60-39)16-56-31(47)14-29(44)45/h2-13,27-28,32-37,39-40,48-53H,14-16H2,1H3,(H3-,41,42,43,44,45,46)/p+1
InChIKeyZWBURTPIYLFHIK-UHFFFAOYSA-O
Species of MetaboliteComponentSourceComments
Bos taurus (ncbitaxon:9913) spermatozoon (BTO:0001277) MetaboLights (MTBLS1071) Strain: Holstein [LBO:0000132]
ChEBI Ontology
Outgoing Relation(s)
{[6-({5-[(6-{[(2-carboxyacetyl)oxy]methyl}-3,4,5-trihydroxyoxan-2-yl)oxy]-7-hydroxy-2-(4-oxocyclohexa-2,5-dien-1-ylidene)-2H-chromen-3-yl}oxy)-3,4,5-trihydroxyoxan-2-yl]methyl}[1-hydroxy-3-(4-hydroxy-3-methoxyphenyl)prop-2-en-1-ylidene]oxidanium (CHEBI:184941) is a glycoside (CHEBI:24400)
IUPAC Name 
3-oxo-3-[[3,4,5-trihydroxy-6-[7-hydroxy-2-(4-hydroxyphenyl)-3-[3,4,5-trihydroxy-6-[3-(4-hydroxy-3-methoxyphenyl)prop-2-enoyloxymethyl]oxan-2-yl]oxychromenylium-5-yl]oxyoxan-2-yl]methoxy]propanoic acid
Manual XrefsDatabases
HMDB0125097HMDB